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CAS 1414707-08-6 AquaMet molecular structure lightbox
CAS RN: 1414707-08-6

AquaMet

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4 package records2 with current stock2 grade groups
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Batchno.20250101 10mg In stock Inquiry
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  • Product code: ICTA3009
  • Purity/Analytical Methods: >95.0%(HPLC)
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1414707-08-6 / dichloro-[4-[(4-ethyl-4-methylpiperazin-4-ium-1-yl)methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[(2-propan-2-yloxyphenyl)methylidene]ruthenium chloride

Standard CAS: 1414707-08-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1414707-08-6
Multi CAS
No
Molecular Formula
C39H55Cl3N4ORu
Molecular Weight
803.300000
Exact Mass
802.248486
SMILES
CC[N+]1(CCN(CC1)CC2CN(C(=[Ru](=CC3=CC=CC=C3OC(C)C)(Cl)Cl)N2C4=C(C=C(C=C4C)C)C)C5=C(C=C(C=C5C)C)C)C.[Cl-]
InChI
InChI=1S/C29H43N4.C10H12O.3ClH.Ru/c1-9-33(8)12-10-30(11-13-33)18-27-19-31(28-23(4)14-21(2)15-24(28)5)20-32(27)29-25(6)16-22(3)17-26(29)7;1-8(2)11-10-7-5-4-6-9(10)3;;;;/h14-17,27H,9-13,18-19H2,1-8H3;3-8H,1-2H3;3*1H;/q+1;;;;;+2/p-3
InChIKey
BDCPOCRCZBKEIS-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.49
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
201.9
TPSA
18.95

LogP / Solubility

WLOGP
5.21
MLOGP
4.65
XLogP3
5.21
Consensus LogP
5.02
Log S (ESOL)
-7.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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